N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

C43H70BN5O8 — CID 154623806

IUPACN-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCOCCOCCNC(=O)CCCCCCCCCCC1OB(C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)c2cnccn2)OC1CCCCCCO
InChIInChI=1S/C43H70BN5O8/c1-34(2)31-40(49-42(52)36(32-35-19-13-12-14-20-35)48-43(53)37-33-45-24-25-46-37)44-56-38(39(57-44)22-16-10-11-18-27-50)21-15-8-6-4-5-7-9-17-23-41(51)47-26-28-55-30-29-54-3/h12-14,19-20,24-25,33-34,36,38-40,50H,4-11,15-18,21-23,26-32H2,1-3H3,(H,47,51)(H,48,53)(H,49,52)
InChIKeyFRHSPXIOUFSXDR-UHFFFAOYSA-N
MW795.87 g/mol
LogP5.78
Rot. Bonds32

About N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide

N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (PubChem CID 154623806) has the molecular formula C43H70BN5O8 and a molecular weight of 795.87 g/mol. Its IUPAC name is N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
PubChem CID154623806
Molecular FormulaC43H70BN5O8
Molecular Weight795.87 g/mol
Exact Mass795.53
IUPAC NameN-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
SMILESCOCCOCCNC(=O)CCCCCCCCCCC1OB(C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)c2cnccn2)OC1CCCCCCO
InChIInChI=1S/C43H70BN5O8/c1-34(2)31-40(49-42(52)36(32-35-19-13-12-14-20-35)48-43(53)37-33-45-24-25-46-37)44-56-38(39(57-44)22-16-10-11-18-27-50)21-15-8-6-4-5-7-9-17-23-41(51)47-26-28-55-30-29-54-3/h12-14,19-20,24-25,33-34,36,38-40,50H,4-11,15-18,21-23,26-32H2,1-3H3,(H,47,51)(H,48,53)(H,49,52)
InChIKeyFRHSPXIOUFSXDR-UHFFFAOYSA-N
XLogP5.78
TPSA170.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.87
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[(1R)-1-[(5R)-4-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1,3-dihydroxypropyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 59926151
methyl 2-[(4R)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
CID 153415845
2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 69038254
[[[6-[methyl-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,2-benzodioxaborol-5-yl]amino]-6-oxohexanoyl]amino]-phosphonomethyl]phosphonic acid
CID 174022417
N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 140759207
N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 175927232
[[hydroxy(methyl)phosphoryl]-[4-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]methyl]phosphonic acid
CID 174022451
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995
N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163634738
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
N-[(2S)-1-[[1-[[(1S)-1-[(1R,2S,6R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 46227251

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide (CID 154623806) is N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is COCCOCCNC(=O)CCCCCCCCCCC1OB(C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)c2cnccn2)OC1CCCCCCO.
What is the InChIKey of N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
The InChIKey is FRHSPXIOUFSXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H70BN5O8/c1-34(2)31-40(49-42(52)36(32-35-19-13-12-14-20-35)48-43(53)37-33-45-24-25-46-37)44-56-38(39(57-44)22-16-10-11-18-27-50)21-15-8-6-4-5-7-9-17-23-41(51)47-26-28-55-30-29-54-3/h12-14,19-20,24-25,33-34,36,38-40,50H,4-11,15-18,21-23,26-32H2,1-3H3,(H,47,51)(H,48,53)(H,49,52).
What are the key properties of N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide?
N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 795.87 g/mol, XLogP of 5.78, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 154623806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).